element(s): ['C'] AFLOW prototype label: A_cP1_221_a Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['1.774'] model name: Tersoff_LAMMPS_ErhartAlbe_2005_SiC__MO_903987585848_005 ==== Building ASE atoms object with: ==== representative atom symbols = ['C'] representative atom coordinates = [[0 0 0]] spacegroup = 221 cell = [[1.774, 0, 0], [0, 1.774, 0], [0, 0, 1.774]] ========================================= Step Time Energy fmax BFGS: 0 16:36:38 -4.076088 0.169662 BFGS: 1 16:36:38 -4.077004 0.082607 BFGS: 2 16:36:38 -4.077295 0.002078 BFGS: 3 16:36:38 -4.077295 0.000026 BFGS: 4 16:36:38 -4.077295 0.000000 Minimization converged after 4 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 1.5291296351567137e-09 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C'] basis = [[0. 0. 0.]] cellpar = Cell([[1.7824864498432154, 5.760596868397032e-34, 7.18131943326835e-38], [-2.638035402907796e-37, 1.7824864498432154, -1.3455893855128797e-22], [6.134069897898556e-45, -1.3455893855128787e-22, 1.7824864498432154]]) forces = [[0. 0. 0.]] stress = [-1.52912964e-09 -1.52912964e-09 -1.52912964e-09 7.18411197e-31 4.04107353e-35 -7.46679347e-55] energy per atom = -4.077294923091272 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0